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| SMILES: | S1C2C(N=C1Nc1ccc(cc1)C(=O)NCCC[NH+]1CCC(CC1)C)CS(=O)(=O)C2 |
| InChI: | InChI=1/C21H30N4O3S2/c1-15-7-11-25(12-8-15)10-2-9-22-20(26)16-3-5-17(6-4-16)23-21-24-18-13-30(27,28)14-19(18)29-21/h3-6,15,18-19H,2,7-14H2,1H3,(H,22,26)(H,23,24)/p+1/t18-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=39.5051 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 451.636 g/mol | logS: -4.6292 | SlogP: 0.8016 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0262682 | Sterimol/B1: 2.3508 | Sterimol/B2: 3.69713 | Sterimol/B3: 4.25484 | |||
| Sterimol/B4: 6.65679 | Sterimol/L: 24.8485 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 758.776 | Positive charged surface: 514.332 | Negative charged surface: 244.444 | Volume: 419.5 | |||
| Hydrophobic surface: 531.313 | Hydrophilic surface: 227.463 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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